MassBank Record: KO009269

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Terbutaline; LC-ESI-IT; MS3; m/z: 226/170; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009269
RECORD_TITLE: Terbutaline; LC-ESI-IT; MS3; m/z: 226/170; [M+H]+
DATE: 2012.10.22 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T126
COMMENT: [MS2] KO009267

CH$NAME: Terbutaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H19NO3
CH$EXACT_MASS: 225.13649
CH$SMILES: CC(C)(C)NCC(O)c(c1)cc(O)cc(O)1
CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
CH$LINK: COMPTOX DTXSID7021310
CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N
CH$LINK: KEGG C07812
CH$LINK: PUBCHEM SID:10014

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS3
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.40

MS$FOCUSED_ION: PRECURSOR_M/Z 226/170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-5a37da84409672cd9e9f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  107.1 215.02000427246094 1.0
  109.1 130.44000244140625 1.0
  119.0 137.92999267578125 1.0
  124.0 266.8299865722656 1.0
  125.1 3930.070068359375 6.0
  135.0 189.36000061035156 1.0
  152.1 682678.0 999.0
  152.9 238.55999755859375 1.0
  169.3 726.4299926757812 1.0
  170.1 174300.0 255.0
  171.3 752.3300170898438 1.0
  172.3 454.2699890136719 1.0
  173.8 81.23999786376953 1.0
  174.7 93.43000030517578 1.0
  175.7 444.6199951171875 1.0
  187.0 212.17999267578125 1.0
  215.0 148.5399932861328 1.0
  229.2 136.4199981689453 1.0
//